CO Oxidation on Pt(111): An<i>Ab Initio</i>Density Functional Theory Study

Ali Alavi, P. Hu, Thierry Deutsch, +2

Physical Review Letters

Materials ScienceInorganic ChemistryTransition StateLow Energy PathwayEngineering +8

Iridium single-atom catalyst on nitrogen-doped carbon for formic acid oxidation synthesized using a general host–guest strategy

Zhi Li, Yuanjun Chen, Shufang Ji, +37

Nature Chemistry

Chemical EngineeringEngineeringIridium Single-atom CatalystHeterogeneous CatalysisGeneral Host–guest Strategy +6

Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces

Angelos Michaelides, Zhi‐Pan Liu, C. J. Zhang, +3

Journal of the American Chemical Society

EngineeringComputational ChemistryDissociation ReactionsChemistryCatalyst Activation +21

General Rules for Predicting Where a Catalytic Reaction Should Occur on Metal Surfaces:  A Density Functional Theory Study of C−H and C−O Bond Breaking/Making on Flat, Stepped, and Kinked Metal Surfaces

Zhi‐Pan Liu, P. Hu

Journal of the American Chemical Society

EngineeringComputational ChemistryChemistryCatalyst ActivationChemical Engineering +17

Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study

Liang Yu, Xiulian Pan, Xiaoming Cao, +2

Journal of Catalysis

Materials ScienceGraphene NanomeshesEngineeringCarbon-based MaterialNitrogen-doped Graphene +6

2D Monolayer MoS₂–Carbon Interoverlapped Superstructure: Engineering Ideal Atomic Interface for Lithium Ion Storage

Hao Jiang, Dayong Ren, Haifeng Wang, +6

Advanced Materials

NanosheetLithium Ion StorageEngineeringMos2/c Hybrid NanosheetsSingle-layer Mos2 +15

Catalytic Role of Gold in Gold-Based Catalysts:  A Density Functional Theory Study on the CO Oxidation on Gold

Zhi‐Pan Liu, P. Hu, Ali Alavi

Journal of the American Chemical Society

EngineeringNanoheterogeneous CatalysisChemistryCatalyst ActivationGold-based Catalysts +17

Phosphorus-Mo₂C@carbon nanowires toward efficient electrochemical hydrogen evolution: composition, structural and electronic regulation

Zhangping Shi, Kaiqi Nie, Zheng-Jiang Shao, +11

Energy & Environmental Science

Materials ScienceChemical EngineeringHeyrovsky/tafel StepsEngineeringMolecular Electrochemistry +10

Hydrogen Spillover-Bridged Volmer/Tafel Processes Enabling Ampere-Level Current Density Alkaline Hydrogen Evolution Reaction under Low Overpotential

Huai Qin Fu, Min Zhou, Peng Fei Liu, +8

Journal of the American Chemical Society

Synergy of Single-Atom Ni₁ and Ru₁ Sites on CeO₂ for Dry Reforming of CH₄

Yu Tang, Yuechang Wei, Ziyun Wang, +8

Journal of the American Chemical Society